Invariance of quantum scattering rate coefficients to anisotropy of atom-molecule interactions

TL;DR

This study reveals that total atom-molecule scattering rate coefficients are largely unaffected by the anisotropy of the interaction potential, simplifying quantum scattering calculations significantly.

Contribution

It demonstrates that setting interaction anisotropy to zero yields accurate total scattering rates, reducing computational complexity in quantum scattering simulations.

Findings

Rate coefficients are insensitive to anisotropy at room temperature.

Zero anisotropy approximation achieves 1% accuracy.

Gaussian process regression clarifies the invariance origin.

Abstract

Quantum scattering calculations for strongly interacting molecular systems are computationally demanding due to the large number of molecular states coupled by the anisotropy of atom - molecule interactions. We demonstrate that thermal rate coefficients for total (elastic + inelastic) atom - molecule scattering are insensitive to the interaction anisotropy of the underlying potential energy surface. In particular, we show that the rate coefficients for Rb-H$_2$ and Rb-N$_2$ scattering at room temperature can be computed to 1% accuracy with anisotropy set to zero, reducing the complexity of coupled channel quantum scattering calculations to numerical solutions of a single differential equation. Our numerical calculations and statistical analysis based on Gaussian process regression elucidate the origin and limitations of the invariance of the total scattering rate coefficients to changes in atom - molecule interaction anisotropy.